<div>Update: I solved this specific issue by setting EPS_PGF_ORB 1.0E-20 instead of 1.0E-32</div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">Le vendredi 13 janvier 2023 à 15:47:49 UTC+1, Quentin Pessemesse a écrit : </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div>Hello again, </div><div>I encounter an issue when running a hybrid single point of a Ni nanoparticle with a carbene ligand. I start from a PBE wavefunction with the same parameters, and get the error "Cholesky decompose failed" before the first SCF step.</div><div>I tried :</div><div>- Switching to a Davidson diagonalization algorithm </div><div>- Turning off CHOLSEKY in the &SCF section</div><div>- Reducing the size of the admm aux_fit basis set (from dzp to dz)</div><div>None of which solved the issue. Does anyone have advice on how to proceed?</div><div>Best,</div><div>Q.</div><div>NB: Here is the force_eval section of my input. </div><div> </div><div>&FORCE_EVAL METHOD QS &DFT LSD BASIS_SET_FILE_NAME ${BASIS_FILE} BASIS_SET_FILE_NAME ./BASIS_ADMM_PBE0 POTENTIAL_FILE_NAME ${POTENTIAL_FILE} RESTART_FILE_NAME ./${PROJECT}_PBE-RESTART.wfn CHARGE ${CHARGE} MULTIPLICITY ${MULTIPLICITY} &MGRID NGRIDS ${PW_NG} CUTOFF ${PW_CUTOFF} REL_CUTOFF ${PW_REL_CUTOFF} &END MGRID &QS EPS_DEFAULT ${EPS_DEF} EPS_PGF_ORB 1.0E-32 EXTRAPOLATION ${EXTRAPOLATION} EXTRAPOLATION_ORDER ${EXTRAPOLATION_ORDER} &END QS &SCF SCF_GUESS ${GUESS} EPS_SCF ${EPSSCF} MAX_SCF ${MAX_SCF_IN} ADDED_MOS ${ADDED_MOS} CHOLESKY INVERSE @if ${SMEAR_MIX_YN} == 1 &SMEAR METHOD FERMI_DIRAC ELECTRONIC_TEMPERATURE [K] 1200 &END SMEAR &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &MIXING METHOD BROYDEN_MIXING ALPHA 0.04 BETA 1.5 NBROYDEN 8 &END @endif &PRINT &RESTART &EACH QS_SCF 50 &END ADD_LAST NUMERIC &END &END &END SCF &AUXILIARY_DENSITY_MATRIX_METHOD METHOD BLOCKED_PROJECTION ADMM_PURIFICATION_METHOD NONE &END AUXILIARY_DENSITY_MATRIX_METHOD &XC &XC_FUNCTIONAL PBE0 &PBE SCALE_X 0.75 #75 % GGA Exchange SCALE_C 1.0 #100 % GGA Correlation PARAMETRIZATION REVPBE &END PBE &END XC_FUNCTIONAL &HF FRACTION 0.25 #25 % HF Exchange &SCREENING EPS_SCHWARZ 1.0E-6 #Ignore contributions smaller than 1.0E-6 SCREEN_ON_INITIAL_P TRUE &END SCREENING &MEMORY MAX_MEMORY 3500 EPS_STORAGE_SCALING 0.1 &END MEMORY &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 9.0 T_C_G_DATA ./t_c_g.dat &END INTERACTION_POTENTIAL &END HF &XC_GRID XC_SMOOTH_RHO NN50 XC_DERIV NN50_SMOOTH &END @if ${D3_YN} == 1 &vdW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 CALCULATE_C9_TERM .FALSE. REFERENCE_C9_TERM .TRUE. PARAMETER_FILE_NAME ./dftd3.dat REFERENCE_FUNCTIONAL PBE0 R_CUTOFF [angstrom] 24. EPS_CN 1.0E-6 &END PAIR_POTENTIAL &END vdW_POTENTIAL @endif &END XC &END DFT &SUBSYS &CELL ABC ${CELL_SIZE_XYZ} MULTIPLE_UNIT_CELL 1 1 1 &END CELL &TOPOLOGY COORD_FILE_NAME ${PROJECT}.xyz COORDINATE XYZ CONNECTIVITY OFF &END TOPOLOGY &KIND Ni BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q18 BASIS_SET AUX_FIT admm-dz-q18 POTENTIAL GTH-PBE0-q18 &END KIND &KIND C BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q4 BASIS_SET AUX_FIT admm-dz-q4 POTENTIAL GTH-PBE0-q4 &END KIND &KIND N BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q5 BASIS_SET AUX_FIT admm-dz-q5 POTENTIAL GTH-PBE0-q5 &END KIND &KIND H BASIS_SET ORB DZVP-MOLOPT-SR-GTH-q1 BASIS_SET AUX_FIT admm-dz-q1 POTENTIAL GTH-PBE0-q1 &END KIND</div><div> &END SUBSYS &END FORCE_EVAL</div></blockquote></div> -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a294674b-4267-48e6-9da5-0866e42d0201n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/a294674b-4267-48e6-9da5-0866e42d0201n%40googlegroups.com</a>.